Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50250066

Substrate

n/a

Meas. Tech.

ChEMBL_498612 (CHEMBL966958)

EC50

834±n/a nM

Citation

Bourgault, S; Vaudry, D; Ségalas-Milazzo, I; Guilhaudis, L; Couvineau, A; Laburthe, M; Vaudry, H; Fournier, A Molecular and conformational determinants of pituitary adenylate cyclase-activating polypeptide (PACAP) for activation of the PAC1 receptor. J Med Chem 52:3308-16 (2009) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Target

Name:

Pituitary adenylate cyclase-activating polypeptide type I receptor

Synonyms:

ADCYAP1R1 | PACR_HUMAN

Type:

PROTEIN

Mol. Mass.:

53307.50

Organism:

Homo sapiens (Human)

Description:

ChEMBL_498617

Residue:

468

Sequence:

MAGVVHVSLAALLLLPMAPAMHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQVWETETIGESDFGDSNSLDLSDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKALYTVGYSTSLVTLTTAMVILCRFRKLHCTRNFIHMNLFVSFMLRAISVFIKDWILYAEQDSNHCFISTVECKAVMVFFHYCVVSNYFWLFIEGLYLFTLLVETFFPERRYFYWYTIIGWGTPTVCVTVWATLRLYFDDTGCWDMNDSTALWWVIKGPVVGSIMVNFVLFIGIIVILVQKLQSPDMGGNESSIYLRLARSTLLLIPLFGIHYTVFAFSPENVSKRERLVFELGLGSFQGFVVAVLYCFLNGEVQAEIKRKWRSWKVNRYFAVDFKHRHPSLASSGVNGGTQLSILSKSSSQIRMSGLPADNLAT

Inhibitor

Name:

BDBM50250066

Synonyms:

CHEMBL501257 | [Aad3]PACAP27

Type:

Small organic molecule

Emp. Form.:

C144H228N40O39S

Mol. Mass.:

3175.661

SMILES:

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:28.28,12.18,4.4,50.51,51.54,65.66,83.85,100.102,123.126,141.144,154.157,170.173,191.195,204.209,216.220,wD:22.24,2.2,39.39,57.58,71.72,89.91,112.115,132.135,149.153,161.164,179.182,199.204,209.213,(4.48,-22.25,;4.48,-23.79,;5.81,-24.56,;7.15,-23.79,;5.81,-26.1,;4.48,-26.87,;3.15,-26.1,;3.15,-24.56,;1.81,-26.87,;.48,-26.1,;-.85,-26.87,;-.85,-28.41,;-2.19,-26.1,;-2.19,-24.56,;-.85,-23.79,;-.85,-22.25,;.48,-21.48,;1.81,-22.25,;.48,-19.94,;-3.52,-26.87,;-4.86,-26.1,;-4.86,-24.56,;-6.19,-26.87,;-6.19,-28.41,;-4.86,-29.18,;-7.52,-26.1,;-8.86,-26.87,;-8.86,-28.41,;-10.19,-26.1,;-11.52,-26.87,;-10.19,-24.56,;-8.86,-23.79,;-7.44,-24.42,;-6.41,-23.27,;-7.18,-21.93,;-8.69,-22.25,;7.15,-26.87,;7.15,-28.41,;8.48,-26.1,;9.82,-26.87,;9.82,-28.41,;11.15,-29.18,;12.49,-28.41,;13.83,-29.18,;13.83,-30.72,;12.49,-31.5,;11.15,-30.72,;11.15,-26.1,;11.15,-24.56,;12.48,-26.87,;13.82,-26.1,;13.82,-24.56,;12.48,-23.79,;15.15,-23.79,;15.15,-26.87,;15.15,-28.41,;16.48,-26.1,;17.82,-26.87,;17.82,-28.41,;19.15,-29.18,;20.48,-28.41,;19.15,-30.72,;19.15,-26.1,;19.15,-24.56,;20.48,-26.87,;21.82,-26.1,;21.82,-24.56,;23.15,-23.79,;23.15,-26.87,;23.15,-28.41,;24.49,-26.1,;25.82,-26.87,;25.82,-28.41,;27.15,-29.18,;28.49,-28.41,;29.83,-29.18,;29.83,-30.72,;31.16,-31.49,;28.49,-31.5,;27.15,-30.72,;27.15,-26.1,;27.15,-24.56,;28.49,-26.87,;29.82,-26.1,;29.82,-24.56,;31.15,-23.79,;31.15,-26.87,;31.15,-28.41,;32.49,-26.1,;33.82,-26.87,;33.82,-28.41,;35.15,-29.18,;35.15,-30.72,;36.49,-31.49,;36.49,-33.03,;35.15,-33.8,;37.82,-33.8,;35.15,-26.1,;35.15,-24.56,;36.49,-26.87,;37.82,-26.1,;37.82,-24.56,;39.16,-23.79,;40.49,-24.56,;41.83,-23.79,;41.83,-22.24,;43.17,-21.47,;40.49,-21.47,;39.16,-22.24,;39.16,-26.87,;39.16,-28.41,;40.49,-26.1,;41.82,-26.87,;41.82,-28.41,;43.16,-29.18,;43.16,-30.72,;44.49,-31.49,;44.49,-33.03,;43.16,-33.8,;45.82,-33.8,;43.16,-26.1,;43.16,-24.56,;44.49,-26.87,;45.82,-26.1,;45.82,-24.56,;47.16,-23.79,;47.16,-22.25,;48.49,-21.48,;48.49,-19.94,;47.16,-26.87,;47.16,-28.41,;48.49,-26.1,;49.82,-26.87,;49.82,-28.41,;51.16,-29.18,;51.16,-30.72,;49.82,-31.49,;52.49,-31.49,;51.16,-26.1,;51.16,-24.56,;52.49,-26.87,;53.83,-26.1,;53.83,-24.56,;55.16,-23.79,;55.16,-22.25,;56.49,-21.48,;55.16,-26.87,;55.16,-28.41,;56.49,-26.1,;57.83,-26.87,;57.83,-28.41,;59.16,-26.1,;59.16,-24.56,;60.49,-26.87,;61.83,-26.1,;61.83,-24.56,;63.16,-23.79,;60.49,-23.79,;63.16,-26.87,;63.16,-28.41,;64.49,-26.1,;65.83,-26.87,;65.83,-28.41,;67.16,-29.18,;67.16,-30.72,;68.5,-31.49,;68.5,-33.03,;67.16,-26.1,;67.16,-24.56,;68.5,-26.87,;69.83,-26.1,;69.83,-24.56,;71.16,-23.79,;71.16,-22.25,;72.5,-21.48,;72.5,-19.94,;71.16,-26.87,;71.16,-28.41,;72.5,-26.1,;73.83,-26.87,;73.83,-28.41,;75.16,-29.18,;76.5,-28.41,;77.84,-29.18,;77.84,-30.72,;79.17,-31.49,;76.5,-31.5,;75.16,-30.72,;75.16,-26.1,;75.16,-24.56,;76.5,-26.87,;77.83,-26.1,;77.83,-24.56,;79.16,-23.79,;79.16,-22.25,;80.5,-24.56,;79.16,-26.87,;79.16,-28.41,;80.5,-26.1,;81.83,-26.87,;81.83,-28.41,;83.17,-26.1,;83.17,-24.56,;84.5,-26.87,;85.83,-26.1,;85.83,-24.56,;87.17,-26.87,;87.17,-28.41,;88.5,-26.1,;89.83,-26.87,;89.83,-28.41,;91.17,-29.18,;88.5,-29.18,;91.17,-26.1,;91.17,-24.56,;92.5,-26.87,;93.84,-26.1,;93.84,-24.56,;95.17,-23.79,;95.17,-22.25,;96.5,-24.56,;95.17,-26.87,;96.5,-26.1,;95.17,-28.41,)|

Structure: